#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003457.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003457 loop_ _publ_author_name 'Kariuki, B. M.' 'Jones, W.' _publ_section_title ; Three Polymorphs of Potassium 4-Sulfonatobenzoic Acid ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 867 _journal_page_last 871 _journal_paper_doi 10.1107/S0108270194012485 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C7 H7 K O6 S' _chemical_formula_weight 258.29 _chemical_name_systematic ; Potassium 4-sulfonatobenzoic acid monohydrate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method SHELXL _cell_angle_alpha 90.278(10) _cell_angle_beta 95.841(10) _cell_angle_gamma 106.379(10) _cell_formula_units_Z 2 _cell_length_a 6.0576(10) _cell_length_b 6.7412(10) _cell_length_c 12.479(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14 _cell_measurement_theta_min 10 _cell_volume 486.07(14) _computing_cell_refinement 'Enraf Nonius CAD-4 software' _computing_data_collection 'Enraf Nonius CAD-4 software' _computing_molecular_graphics 'DTMM (Crabbe & Appleyard, 1991)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1994)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf Nonius CAD-4 diffractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0106 _diffrn_reflns_av_sigmaI/netI 0.0163 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2215 _diffrn_reflns_theta_max 26.96 _diffrn_reflns_theta_min 1.64 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time 180 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.766 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.765 _exptl_crystal_description 'Transparent plates' _exptl_crystal_F_000 264 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.534 _refine_diff_density_min -0.445 _refine_ls_extinction_coef 0.081(7) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1994)' _refine_ls_goodness_of_fit_all 1.095 _refine_ls_goodness_of_fit_obs 1.140 _refine_ls_hydrogen_treatment 'riding or free' _refine_ls_matrix_type full _refine_ls_number_parameters 153 _refine_ls_number_reflns 2115 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.106 _refine_ls_restrained_S_obs 1.140 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_obs 0.0304 _refine_ls_shift/esd_max -0.018 _refine_ls_shift/esd_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.1404P] wh' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0870 _refine_ls_wR_factor_obs 0.0850 _reflns_number_observed 1916 _reflns_number_total 2116 _reflns_observed_criterion >2sigma(I) _cod_data_source_file hu1119.cif _cod_data_source_block ksbamic _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.1404P] wh' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.1404P] wh'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 486.05(13) _cod_original_sg_symbol_H-M ' P -1' _cod_database_code 2003457 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 K1 0.0318(2) 0.0105(2) 0.00743(14) 0.0393(2) 0.00341(14) 0.0285(2) S1 0.0287(2) 0.0074(2) 0.00387(14) 0.0303(2) 0.00035(14) 0.0225(2) O1 0.0562(8) 0.0221(6) 0.0048(5) 0.0430(7) -0.0049(5) 0.0285(6) O2 0.0728(10) 0.0015(7) -0.0005(6) 0.0350(7) 0.0089(5) 0.0312(7) O3 0.0290(7) 0.0163(7) -0.0007(5) 0.0902(12) -0.0089(7) 0.0367(7) O4 0.0373(7) 0.0056(6) -0.0030(5) 0.0489(8) 0.0014(6) 0.0309(7) O5 0.0490(8) 0.0146(6) 0.0094(5) 0.0568(8) 0.0039(6) 0.0263(6) O6 0.0419(8) 0.0155(6) -0.0003(6) 0.0450(8) 0.0004(6) 0.0418(7) C1 0.0283(8) 0.0065(6) 0.0048(6) 0.0242(7) 0.0009(5) 0.0229(7) C2 0.0272(8) 0.0056(6) 0.0094(6) 0.0386(8) 0.0028(6) 0.0267(8) C3 0.0251(7) 0.0059(6) 0.0051(6) 0.0345(8) 0.0003(6) 0.0300(8) C4 0.0307(8) 0.0079(6) 0.0051(6) 0.0221(6) 0.0011(5) 0.0253(7) C5 0.0300(8) 0.0069(6) 0.0111(6) 0.0360(8) 0.0033(6) 0.0272(8) C6 0.0254(7) 0.0063(6) 0.0072(6) 0.0345(8) 0.0015(6) 0.0289(8) C7 0.0387(9) 0.0089(6) 0.0024(7) 0.0245(7) 0.0007(6) 0.0278(8) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol K1 1 0.10980(6) 0.29474(6) 0.61015(3) 0.03282(14) Uani d . K S1 1 0.27666(6) 0.30230(6) 0.35438(3) 0.02730(14) Uani d . S O1 1 0.2125(2) 0.4735(2) 0.40114(10) 0.0409(3) Uani d . O O2 1 0.1708(3) 0.1100(2) 0.40344(11) 0.0496(4) Uani d . O O3 1 0.5238(2) 0.3419(3) 0.35466(11) 0.0524(4) Uani d . O O4 1 -0.3391(2) 0.1670(2) -0.13054(11) 0.0408(3) Uani d . O O5 1 0.0142(3) 0.2751(2) -0.18459(10) 0.0437(3) Uani d . O O6 1 0.4998(2) -0.1444(3) 0.34149(11) 0.0426(3) Uani d . O C1 1 0.1607(3) 0.2775(2) 0.21688(12) 0.0252(3) Uani d . C C2 1 -0.0774(3) 0.2092(3) 0.19036(13) 0.0311(3) Uani d . C H2 1 -0.1757(3) 0.1752(3) 0.24426(13) 0.035(5) Uiso calc R H C3 1 -0.1673(3) 0.1921(3) 0.08326(13) 0.0303(3) Uani d . C H3 1 -0.3266(3) 0.1462(3) 0.06485(13) 0.051(6) Uiso calc R H C4 1 -0.0193(3) 0.2438(2) 0.00287(12) 0.0258(3) Uani d . C H4 1 -0.3698(45) 0.1680(38) -0.1933(21) 0.050(7) Uiso d . H C5 1 0.2183(3) 0.3108(3) 0.03035(13) 0.0310(3) Uani d . C H5 1 0.3168(3) 0.3440(3) -0.02345(13) 0.040(6) Uiso calc R H C6 1 0.3093(3) 0.3285(3) 0.13731(13) 0.0297(3) Uani d . C H6 1 0.4685(3) 0.3742(3) 0.15575(13) 0.051(6) Uiso calc R H C7 1 -0.1094(3) 0.2309(2) -0.11347(13) 0.0304(3) Uani d . C H1 1 0.4201(50) -0.2592(45) 0.3691(23) 0.067(8) Uiso d . H H11 1 0.5021(55) -0.0327(47) 0.3664(24) 0.069(9) Uiso d . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 S S 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.123 K K 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.2009 0.249 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O5 K1 O2 1_556 2_556 83.28(5) ? O5 K1 O3 1_556 2_666 94.47(5) ? O2 K1 O3 2_556 2_666 165.81(5) ? O5 K1 O1 1_556 2_566 80.65(4) ? O2 K1 O1 2_556 2_566 102.81(5) ? O3 K1 O1 2_666 2_566 90.59(5) ? O5 K1 O6 1_556 2_656 92.53(4) ? O2 K1 O6 2_556 2_656 89.07(5) ? O3 K1 O6 2_666 2_656 77.01(5) ? O1 K1 O6 2_566 2_656 165.40(5) ? O5 K1 O1 1_556 . 158.75(4) ? O2 K1 O1 2_556 . 114.14(4) ? O3 K1 O1 2_666 . 71.57(4) ? O1 K1 O1 2_566 . 83.48(4) ? O6 K1 O1 2_656 . 99.53(4) ? O5 K1 O2 1_556 . 153.23(4) ? O2 K1 O2 2_556 . 72.85(5) ? O3 K1 O2 2_666 . 105.67(4) ? O1 K1 O2 2_566 . 115.89(4) ? O6 K1 O2 2_656 . 75.48(4) ? O1 K1 O2 . . 47.94(4) ? O5 K1 S1 1_556 . 174.53(3) ? O2 K1 S1 2_556 . 96.57(3) ? O3 K1 S1 2_666 . 84.34(3) ? O1 K1 S1 2_566 . 104.68(3) ? O6 K1 S1 2_656 . 82.00(3) ? O1 K1 S1 . . 24.77(3) ? O2 K1 S1 . . 24.64(3) ? O5 K1 K1 1_556 2_566 121.99(4) ? O2 K1 K1 2_556 2_566 115.15(4) ? O3 K1 K1 2_666 2_566 77.93(4) ? O1 K1 K1 2_566 2_566 42.74(3) ? O6 K1 K1 2_656 2_566 138.50(4) ? O1 K1 K1 . 2_566 40.75(3) ? O2 K1 K1 . 2_566 80.17(3) ? S1 K1 K1 . 2_566 63.018(14) ? O5 K1 K1 1_556 2_556 120.17(4) ? O2 K1 K1 2_556 2_556 37.82(3) ? O3 K1 K1 2_666 2_556 139.09(3) ? O1 K1 K1 2_566 2_556 114.41(3) ? O6 K1 K1 2_656 2_556 80.18(4) ? O1 K1 K1 . 2_556 79.39(3) ? O2 K1 K1 . 2_556 35.03(3) ? S1 K1 K1 . 2_556 59.033(14) ? K1 K1 K1 2_566 2_556 98.38(2) ? O3 S1 O2 . . 112.61(10) ? O3 S1 O1 . . 112.95(9) ? O2 S1 O1 . . 111.24(9) ? O S1 O(mean) . . 112.27(9) y O3 S1 C1 . . 106.20(8) ? O2 S1 C1 . . 106.98(8) ? O1 S1 C1 . . 106.34(7) ? O S1 C(mean) . . 106.51(8) y O3 S1 K1 . . 112.58(6) ? O2 S1 K1 . . 58.71(6) ? O1 S1 K1 . . 57.52(5) ? C1 S1 K1 . . 141.22(5) ? S1 O1 K1 . 2_566 145.88(8) ? S1 O1 K1 . . 97.71(6) ? K1 O1 K1 2_566 . 96.52(4) ? S1 O2 K1 . 2_556 151.27(8) ? S1 O2 K1 . . 96.65(7) ? K1 O2 K1 2_556 . 107.15(5) ? S1 O3 K1 . 2_666 132.04(10) ? C7 O4 H4 . . 105.9(19) ? C7 O5 K1 . 1_554 154.97(13) ? K1 O6 H1 2_656 . 85.9(18) ? K1 O6 H11 2_656 . 119.(2) ? H1 O6 H11 . . 121.(3) ? C6 C1 C2 . . 120.87(14) ? C6 C1 S1 . . 119.49(12) y C2 C1 S1 . . 119.64(12) y C3 C2 C1 . . 119.51(14) ? C3 C2 H2 . . 120.25(9) ? C1 C2 H2 . . 120.25(9) ? C2 C3 C4 . . 119.98(15) ? C2 C3 H3 . . 120.01(9) ? C4 C3 H3 . . 120.01(9) ? C5 C4 C3 . . 119.97(14) ? C5 C4 C7 . . 118.36(14) y C3 C4 C7 . . 121.67(14) y C6 C5 C4 . . 120.33(14) ? C6 C5 H5 . . 119.84(9) ? C4 C5 H5 . . 119.84(9) ? C5 C6 C1 . . 119.34(15) ? C5 C6 H6 . . 120.33(9) ? C1 C6 H6 . . 120.33(9) ? C C C(ring-mean) . . 120.00(16) y O5 C7 O4 . . 123.5(2) y O5 C7 C4 . . 123.1(2) y O4 C7 C4 . . 113.33(14) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag K1 O5 1_556 2.6788(14) y K1 O2 2_556 2.7717(15) y K1 O3 2_666 2.801(2) y K1 O1 2_566 2.8174(14) y K1 O6 2_656 2.8376(15) y K1 O1 . 2.9292(14) y K1 O2 . 2.960(2) y K1 S1 . 3.4410(7) ? K1 K1 2_566 4.2885(9) ? K1 K1 2_556 4.6137(10) ? S1 O3 . 1.4441(14) ? S1 O2 . 1.4443(13) ? S1 O1 . 1.4549(13) ? S1 O(mean) . 1.4478(13) y S1 C1 . 1.775(2) y O1 K1 2_566 2.8174(14) ? O2 K1 2_556 2.7717(14) ? O3 K1 2_666 2.801(2) ? O4 C7 . 1.330(2) y O4 H4 . 0.79(3) ? O5 C7 . 1.204(2) y O5 K1 1_554 2.6787(14) ? O6 K1 2_656 2.8376(15) ? O6 H1 . 0.88(3) ? O6 H11 . 0.81(3) ? C1 C6 . 1.387(2) ? C1 C2 . 1.389(2) ? C2 C3 . 1.383(2) ? C2 H2 . 0.93 ? C3 C4 . 1.394(2) ? C3 H3 . 0.93 ? C4 C5 . 1.387(2) ? C4 C7 . 1.491(2) y C5 C6 . 1.382(2) ? C5 H5 . 0.93 ? C6 H6 . 0.93 ? C C(ring-mean) . 1.387(2) y O1 O6 1_565 2.823(2) y O2 O6 . 3.120(2) y O3 O6 . 3.243(2) y O4 O6 2_555 2.700(2) y loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion O5 K1 S1 O3 1_556 . -31.2(4) O2 K1 S1 O3 2_556 . -119.20(9) O3 K1 S1 O3 2_666 . 46.56(11) O1 K1 S1 O3 2_566 . 135.68(9) O6 K1 S1 O3 2_656 . -31.07(9) O1 K1 S1 O3 . . 103.65(11) O2 K1 S1 O3 . . -103.56(11) K1 K1 S1 O3 2_566 . 125.88(8) K1 K1 S1 O3 2_556 . -114.37(8) O5 K1 S1 O2 1_556 . 72.4(4) O2 K1 S1 O2 2_556 . -15.64(11) O3 K1 S1 O2 2_666 . 150.12(8) O1 K1 S1 O2 2_566 . -120.76(8) O6 K1 S1 O2 2_656 . 72.49(9) O1 K1 S1 O2 . . -152.79(10) O2 K1 S1 O2 . . 0.0 K1 K1 S1 O2 2_566 . -130.56(8) K1 K1 S1 O2 2_556 . -10.81(8) O5 K1 S1 O1 1_556 . -134.8(4) O2 K1 S1 O1 2_556 . 137.15(8) O3 K1 S1 O1 2_666 . -57.09(8) O1 K1 S1 O1 2_566 . 32.04(10) O6 K1 S1 O1 2_656 . -134.72(8) O1 K1 S1 O1 . . 0.0 O2 K1 S1 O1 . . 152.79(10) K1 K1 S1 O1 2_566 . 22.23(7) K1 K1 S1 O1 2_556 . 141.98(7) O5 K1 S1 C1 1_556 . 150.3(4) O2 K1 S1 C1 2_556 . 62.21(9) O3 K1 S1 C1 2_666 . -132.03(9) O1 K1 S1 C1 2_566 . -42.91(9) O6 K1 S1 C1 2_656 . 150.33(9) O1 K1 S1 C1 . . -74.95(10) O2 K1 S1 C1 . . 77.84(11) K1 K1 S1 C1 2_566 . -52.72(8) K1 K1 S1 C1 2_556 . 67.03(8) O3 S1 O1 K1 . 2_566 143.19(13) O2 S1 O1 K1 . 2_566 -89.04(15) C1 S1 O1 K1 . 2_566 27.1(2) K1 S1 O1 K1 . 2_566 -113.8(2) O3 S1 O1 K1 . . -102.98(8) O2 S1 O1 K1 . . 24.78(9) C1 S1 O1 K1 . . 140.92(6) K1 S1 O1 K1 . . 0.0 O5 K1 O1 S1 1_556 . 169.26(10) O2 K1 O1 S1 2_556 . -47.76(8) O3 K1 O1 S1 2_666 . 118.29(8) O1 K1 O1 S1 2_566 . -148.90(9) O6 K1 O1 S1 2_656 . 45.52(7) O2 K1 O1 S1 . . -14.88(6) S1 K1 O1 S1 . . 0.0 K1 K1 O1 S1 2_566 . -148.90(9) K1 K1 O1 S1 2_556 . -32.50(6) O5 K1 O1 K1 1_556 2_566 -41.84(14) O2 K1 O1 K1 2_556 2_566 101.15(5) O3 K1 O1 K1 2_666 2_566 -92.80(5) O1 K1 O1 K1 2_566 2_566 0.0 O6 K1 O1 K1 2_656 2_566 -165.58(5) O2 K1 O1 K1 . 2_566 134.02(7) S1 K1 O1 K1 . 2_566 148.90(9) K1 K1 O1 K1 2_566 2_566 0.0 K1 K1 O1 K1 2_556 2_566 116.40(4) O3 S1 O2 K1 . 2_556 -110.3(2) O1 S1 O2 K1 . 2_556 121.7(2) C1 S1 O2 K1 . 2_556 6.0(2) K1 S1 O2 K1 . 2_556 146.1(2) O3 S1 O2 K1 . . 103.51(8) O1 S1 O2 K1 . . -24.44(9) C1 S1 O2 K1 . . -140.19(6) K1 S1 O2 K1 . . 0.0 O5 K1 O2 S1 1_556 . -168.37(8) O2 K1 O2 S1 2_556 . 163.73(11) O3 K1 O2 S1 2_666 . -30.99(8) O1 K1 O2 S1 2_566 . 67.52(9) O6 K1 O2 S1 2_656 . -102.70(8) O1 K1 O2 S1 . . 14.95(6) S1 K1 O2 S1 . . 0.0 K1 K1 O2 S1 2_566 . 43.40(7) K1 K1 O2 S1 2_556 . 163.73(11) O5 K1 O2 K1 1_556 2_556 27.90(13) O2 K1 O2 K1 2_556 2_556 0.001(2) O3 K1 O2 K1 2_666 2_556 165.29(5) O1 K1 O2 K1 2_566 2_556 -96.20(6) O6 K1 O2 K1 2_656 2_556 93.57(6) O1 K1 O2 K1 . 2_556 -148.77(8) S1 K1 O2 K1 . 2_556 -163.73(11) K1 K1 O2 K1 2_566 2_556 -120.33(5) K1 K1 O2 K1 2_556 2_556 0.0 O2 S1 O3 K1 . 2_666 -140.78(10) O1 S1 O3 K1 . 2_666 -13.74(13) C1 S1 O3 K1 . 2_666 102.44(10) K1 S1 O3 K1 . 2_666 -76.64(11) O3 S1 C1 C6 . . -9.8(2) O2 S1 C1 C6 . . -130.33(14) O1 S1 C1 C6 . . 110.71(14) K1 S1 C1 C6 . . 168.80(9) O3 S1 C1 C2 . . 170.74(14) O2 S1 C1 C2 . . 50.3(2) O1 S1 C1 C2 . . -68.71(15) K1 S1 C1 C2 . . -10.6(2) C6 C1 C2 C3 . . -0.1(2) S1 C1 C2 C3 . . 179.32(12) C1 C2 C3 C4 . . -0.2(2) C2 C3 C4 C5 . . 0.5(2) C2 C3 C4 C7 . . -178.99(14) C3 C4 C5 C6 . . -0.6(2) C7 C4 C5 C6 . . 178.89(15) C4 C5 C6 C1 . . 0.4(2) C2 C1 C6 C5 . . 0.0(2) S1 C1 C6 C5 . . -179.42(12) K1 O5 C7 O4 1_554 . -11.2(4) K1 O5 C7 C4 1_554 . 169.1(2) C5 C4 C7 O5 . . 0.3(2) C3 C4 C7 O5 . . 179.8(2) C5 C4 C7 O4 . . -179.39(14) C3 C4 C7 O4 . . 0.1(2)